GENERAL INFO

Title: 000119585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Br 1 N 3 O 8 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1797.46869008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1654 1.1505 1.4741 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6387 -194.8185 -181.0689 -9.9643 30.9023 0.0762

JOB |

Energies

Energy Value Units
SCF Done: -1797.46860226 Eh
Zero-point correction 0.359961 Eh
Thermal correction to Energy 0.390703 Eh
Thermal correction to Enthalpy 0.391647 Eh
Thermal correction to Gibbs Free Energy 0.294358 Eh
Sum of electronic and zero-point Energies -1797.108641 Eh
Sum of electronic and thermal Energies -1797.077899 Eh
Sum of electronic and thermal Enthalpies -1797.076955 Eh
Sum of electronic and thermal Free Energies -1797.174244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4202 1.0649 0.4155 4.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5500 -192.3114 -187.4627 9.3137 31.9398 1.2297

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